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PUBCHEM-ZINC02942586

 MMsINC code: MMs02963911
Type: Ionized
Formula: C21H12N2O8-2
SMILES:   O(c1cc(ccc1)C(=O)Nc1cc(cc(c1)C(=O)[O-])C(=O)[O-])c1ccc([N+](
=O)[O-])cc1
InChI:   InChI=1/C21H14N2O8/c24-19(22-15-9-13(20(25)26)8-14(10-15)21(27)28)12-2-1-3-18(11-12)31-17-6-4-16(5-7-17)23(29)30/h1-11H,(H,22,24)(H,25,26)(H,27,28)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.333 g/mol  logS: -6.38751  SlogP: 1.3664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045408  Sterimol/B1: 2.49509  Sterimol/B2: 2.80883  Sterimol/B3: 4.64299
  Sterimol/B4: 9.79731  Sterimol/L: 17.6863 
 
 Surface and Volume Properties
  Accessible surface: 657.059  Positive charged surface: 256.192  Negative charged surface: 400.867  Volume: 354.625
  Hydrophobic surface: 358.102  Hydrophilic surface: 298.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02963910
PUBCHEM-ZINC02942586